1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea

C21H26N6O2 — CID 122424610

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cnc3ccccc3c2)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C21H26N6O2/c1-26-12-16(10-23-26)18-13-27(7-8-29-2)14-20(18)25-21(28)24-17-9-15-5-3-4-6-19(15)22-11-17/h3-6,9-12,18,20H,7-8,13-14H2,1-2H3,(H2,24,25,28)/t18-,20+/m0/s1
InChIKeyMMRUXUCJPXEUFU-AZUAARDMSA-N
MW394.48 g/mol
LogP2.20
Rot. Bonds6

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea

1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea (PubChem CID 122424610) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea
PubChem CID122424610
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cnc3ccccc3c2)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C21H26N6O2/c1-26-12-16(10-23-26)18-13-27(7-8-29-2)14-20(18)25-21(28)24-17-9-15-5-3-4-6-19(15)22-11-17/h3-6,9-12,18,20H,7-8,13-14H2,1-2H3,(H2,24,25,28)/t18-,20+/m0/s1
InChIKeyMMRUXUCJPXEUFU-AZUAARDMSA-N
XLogP2.20
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]-3-quinolin-3-ylurea
CID 122424675
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 118129073
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 122424571
1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 163703215
1-(2-methoxyethyl)-3-quinolin-3-ylurea
CID 175700628
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
CID 122424649
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
CID 122424599
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1,5-naphthyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 137495225
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea (CID 122424610) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea is COCCN1C[C@@H](NC(=O)Nc2cnc3ccccc3c2)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea?
The InChIKey is MMRUXUCJPXEUFU-AZUAARDMSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-26-12-16(10-23-26)18-13-27(7-8-29-2)14-20(18)25-21(28)24-17-9-15-5-3-4-6-19(15)22-11-17/h3-6,9-12,18,20H,7-8,13-14H2,1-2H3,(H2,24,25,28)/t18-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea has a molecular weight of 394.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-quinolin-3-ylurea is sourced from PubChem (CID 122424610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).